In general, the incorporation of digital systems into modern analytical instrumentation has generated immense quantities of data. The increases in the quantity of data collected have not been matched by corresponding gains in information extraction techniques. An important step in more efficient and effective information extraction is the development of pattern recognition systems capable of handling data that are generated by different analytical techniques.
Researchers commonly use mass, infrared and nuclear magnetic resonance and other spectra in solving structure elucidation problems of various materials, and particularly organic molecules. The amount of information produced by these techniques can be overwhelming. The need to extract information from such large databases has given rise to the development of computerized information systems. The abilities of these information systems vary from retrieval of stored spectra to pattern recognition to spectral simulation. The systems that have been developed are based on library search and interpretative techniques.